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Electronic and geometrical structure of H2BOBH2. An ab initio study

✍ Scribed by Fabien Gatti; Nathalie Berthe-Gaujac; Isabelle Demachy; François Volatron

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
421 KB
Volume
232
Category
Article
ISSN
0009-2614

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✦ Synopsis

The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G**// MP2/6-31 IG** level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other is of C2v symmetry, lying 0.6 kcal/mol lower in energy than the DEd one. The D2h structure lies 11.3 kcal mol-i above the absolute minimum and is a peak on the PES (two imaginary frequencies ). The preference for a bent structure of Czv symmetry is rationalized through an orbital analysis. A reaction path between the two minima has been computed and may be described as a conrotatory motion of the two BH2 planes, coupled with the BOB angle opening. The associated activation energy is 1.2 kcal mol -I. These results are discussed in light of the experimental data on substituted RzB-O-BR2 diboroxanes.

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